
 CHEMBL137949

 41 42  0  0  0  0  0  0  0  0999 V2000
   12.8139   -0.9956   -2.3348 C   0  0  0  0  0
   11.8735    0.0083   -1.6877 C   0  0  0  0  0
   11.2307    0.9190   -2.7286 C   0  0  0  0  0
   10.3062    1.8543   -2.1210 N   0  0  0  0  0
   10.7298    3.0764   -1.6664 C   0  0  0  0  0
   11.8929    3.4516   -1.6663 O   0  0  0  0  0
    9.6717    3.8312   -1.2250 N   0  0  0  0  0
    9.8953    5.1508   -0.6578 C   0  0  0  0  0
   10.2823    6.1947   -1.7110 C   0  0  0  0  0
   10.3858    7.5685   -1.1260 C   0  0  0  0  0
    9.3741    8.5065   -1.0541 C   0  0  0  0  0
    9.8686    9.6256   -0.4413 N   0  0  0  0  0
   11.1901    9.4422   -0.1097 C   0  0  0  0  0
   11.5476    8.1632   -0.5346 C   0  0  0  0  0
   12.8746    7.7240   -0.3221 C   0  0  0  0  0
   13.7953    8.5785    0.2968 C   0  0  0  0  0
   13.3933    9.8464    0.7202 C   0  0  0  0  0
   12.0866   10.3056    0.5263 C   0  0  0  0  0
   15.1112    8.2891    0.5462 O   0  0  0  0  0
   15.6086    7.0683    0.0115 C   0  0  0  0  0
   13.2420   -1.6587   -1.5766 H   0  0  0  0  0
   13.6375   -0.4873   -2.8462 H   0  0  0  0  0
   12.2847   -1.6142   -3.0669 H   0  0  0  0  0
   12.4272    0.6043   -0.9527 H   0  0  0  0  0
   11.0939   -0.5295   -1.1348 H   0  0  0  0  0
   10.6574    0.3261   -3.4494 H   0  0  0  0  0
   11.9966    1.4741   -3.2822 H   0  0  0  0  0
    9.3353    1.7930   -2.3866 H   0  0  0  0  0
    8.9166    3.2928   -0.8260 H   0  0  0  0  0
   10.6673    5.0715    0.1167 H   0  0  0  0  0
    8.9600    5.4415   -0.1654 H   0  0  0  0  0
    9.5352    6.1974   -2.5153 H   0  0  0  0  0
   11.2327    5.9271   -2.1875 H   0  0  0  0  0
    8.3457    8.4713   -1.3885 H   0  0  0  0  0
    9.3454   10.4704   -0.2585 H   0  0  0  0  0
   13.1470    6.7277   -0.6511 H   0  0  0  0  0
   14.1163   10.4973    1.2074 H   0  0  0  0  0
   11.7913   11.2961    0.8550 H   0  0  0  0  0
   16.6845    7.0326    0.2088 H   0  0  0  0  0
   15.4702    7.0212   -1.0739 H   0  0  0  0  0
   15.1488    6.2082    0.5085 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL137949

>  <PubChem CID>
10039072

>  <Formula>
C15H21N3O2

>  <Molecular Weight>
275.352000

>  <IUPAC Name>
1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-propylurea

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCNC(=O)NCCC1=CNC2=C1C=C(C=C2)OC

>  <Isomeric SMILES>
CCCNC(=O)NCCC1=CNC2=C1C=C(C=C2)OC

>  <InChI Std. ID>
InChI=1S/C15H21N3O2/c1-3-7-16-15(19)17-8-6-11-10-18-14-5-4-12(20-2)9-13(11)14/h4-5,9-10,18H,3,6-8H2,1-2H3,(H2,16,17,19)

>  <InChI Key>
CBTLGKOSCJXQKW-UHFFFAOYSA-N

